1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid

C21H22FNO6S — CID 18690096

IUPAC1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO6S/c22-17-7-3-15(4-8-17)16-5-9-18(10-6-16)30(28,29)23(14-11-19(24)25)21(20(26)27)12-1-2-13-21/h3-10H,1-2,11-14H2,(H,24,25)(H,26,27)
InChIKeyNUEWZICEPHLSSR-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.36
Rot. Bonds8

About 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid

1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid (PubChem CID 18690096) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid
PubChem CID18690096
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO6S/c22-17-7-3-15(4-8-17)16-5-9-18(10-6-16)30(28,29)23(14-11-19(24)25)21(20(26)27)12-1-2-13-21/h3-10H,1-2,11-14H2,(H,24,25)(H,26,27)
InChIKeyNUEWZICEPHLSSR-UHFFFAOYSA-N
XLogP3.36
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid (CID 18690096) is 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid is O=C(O)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is NUEWZICEPHLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6S/c22-17-7-3-15(4-8-17)16-5-9-18(10-6-16)30(28,29)23(14-11-19(24)25)21(20(26)27)12-1-2-13-21/h3-10H,1-2,11-14H2,(H,24,25)(H,26,27).
What are the key properties of 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid?
1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 435.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-carboxyethyl-[4-(4-fluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 18690096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).